1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C33H47F3N6O3S2 — CID 25104316

IUPAC1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3
InChIKeyMRAQDBTZXFDPPN-UHFFFAOYSA-N
MW696.91 g/mol
LogP4.94
Rot. Bonds11

About 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104316) has the molecular formula C33H47F3N6O3S2 and a molecular weight of 696.91 g/mol. Its IUPAC name is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104316
Molecular FormulaC33H47F3N6O3S2
Molecular Weight696.91 g/mol
Exact Mass696.31
IUPAC Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3
InChIKeyMRAQDBTZXFDPPN-UHFFFAOYSA-N
XLogP4.94
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104316) is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is MRAQDBTZXFDPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3.
What are the key properties of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 696.91 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).